Mrv1652303252017112D          

 59 58  0  0  1  0            999 V2000
   21.5792   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9040   -3.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2289   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2543   -3.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5537   -3.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3772   -4.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9294   -3.1981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5396   -2.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3192   -3.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6045   -2.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2796   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9547   -2.8083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6299   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4918   -4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2677   -2.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5311   -2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3427   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2655   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4089   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1234   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8379   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2669   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4103   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1248   -3.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8393   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8393   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2310   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600   -4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3744   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890   -4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179   -4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469   -4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6614   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3758   -4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0904   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8048   -4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5193   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2338   -4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9482   -4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   -4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   -5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0078   -3.1361    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7479   -3.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3724   -2.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6431   -3.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
  6 54  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096777

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,39-40,43H,3-10,12,14-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,19-17-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
SPZRLHDDNYEIQA-WUQMUQDBSA-N

> <FORMULA>
C42H78O13P2

> <MOLECULAR_WEIGHT>
853.0084

> <EXACT_MASS>
852.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.84460224932207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
11.505995178

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
227.93560000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096777

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/18:1(9Z))

$$$$